| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/chemteam/mdanalysis_dihedral/mdanalysis_dihedral/1.0.0+galaxy0 (this tool) |
| toolshed.g2.bx.psu.edu/repos/chemteam/mdanalysis_dihedral/mdanalysis_dihedral/0.20 |
| toolshed.g2.bx.psu.edu/repos/chemteam/mdanalysis_dihedral/mdanalysis_dihedral/0.19 |
| toolshed.g2.bx.psu.edu/repos/chemteam/mdanalysis_dihedral/mdanalysis_dihedral/0.18 |
| mdanalysis_dihedral |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| mdanalysis | 1.0.0 | package |
| Additional information about this tool |
python '$__tool_directory__/dihedrals.py'
--itraj '$trajin'
--istr '$strin'
--itrajext '$trajin.ext'
--istrext '$strin.ext'
--isegid1 '$segid1'
--iresid1 '$resid1'
--iname1 '$name1'
--isegid2 '$segid2'
--iresid2 '$resid2'
--iname2 '$name2'
--isegid3 '$segid3'
--iresid3 '$resid3'
--iname3 '$name3'
--isegid4 '$segid4'
--iresid4 '$resid4'
--iname4 '$name4'
--output '$output'
--odihedral_plot '$dihedral_plot'
2>&1
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
trajin: test.dcd strin: test.pdb segid1: PRO resid1: 212 name1: OE2 segid2: HET resid2: 3 name2: C1 segid3: HET resid3: 3 name3: C2 segid4: HET resid4: 3 name4: C3 |
name: value |
test.dcd test.pdb value |
| Test-2 |
trajin: test.xtc strin: test.gro segid1: SYSTEM resid1: 212 name1: OE2 segid2: SYSTEM resid2: 3 name2: C1 segid3: SYSTEM resid3: 3 name3: C2 segid4: SYSTEM resid4: 3 name4: C3 |
name: value |
test.xtc test.gro value |